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Substance Name: Amanin
RN: 21150-21-0
UNII: VIW95I76GY
InChIKey: QCZXQEYEVLCQHL-OEPUBGLGSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C39-H53-N9-O14-S

Molecular Weight

  • 903.9627
 
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Names and Synonyms

Name of Substance

  • Amanin

Synonyms

  • 9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8, 9)(1,5,8,11,14)thiatetraaza cyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide
  • alpha-Amanitin, 1-L-aspartic acid-4-(2-mercapto-L-tryptophan)-
  • Amanin
  • Amanine
  • BRN 1070214
  • HSDB 3457
  • UNII-VIW95I76GY

Systematic Name

  • 9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide

Registry Numbers

CAS Registry Number

  • 21150-21-0

FDA UNII

  • VIW95I76GY

System Generated Number

  • 0021150210

Structure Descriptors

InChI

1S/C39H53N9O14S/c1-4-17(2)31-36(59)41-12-28(52)42-25-16-63(62)38-21(20-7-5-6-8-22(20)45-38)10-23(33(56)40-13-29(53)46-31)43-37(60)32(18(3)27(51)15-49)47-35(58)26-9-19(50)14-48(26)39(61)24(11-30(54)55)44-34(25)57/h5-8,17-19,23-27,31-32,45,49-51H,4,9-16H2,1-3H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t17-,18-,19+,23-,24-,25+,26-,27-,31-,32-,63?/m0/s1

InChIKey

QCZXQEYEVLCQHL-OEPUBGLGSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[S+]([O-])C[C@@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500ug/kg (0.5mg/kg)   CRC Critical Reviews in Biochemistry. Vol. 5, Pg. 185, 1978.
mouse LD50 unreported 500ug/kg (0.5mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 2142, 1972.